Transition from concerted to stepwise processes as a function of leaving group ability: density functional theory and experimental study of lyoxide-promoted cleavages of phosphorothioate and phosphate triesters in water and methanol

2011 ◽  
Vol 25 (5) ◽  
pp. 437-449 ◽  
Author(s):  
Christopher I. Maxwell ◽  
C. Tony Liu ◽  
Alexei A. Neverov ◽  
Nicholas J. Mosey ◽  
Robert Stan Brown
2014 ◽  
Vol 43 (34) ◽  
pp. 12824-12827 ◽  
Author(s):  
I. Iwakura ◽  
H. Ebina ◽  
K. Komori-Orisaku ◽  
Y. Koide

The rationale behind the stereospecific synthesis of a facial isomer of tris(quinolin-8-olate)aluminum (Alq3) is studied by density functional theory (DFT) calculations, which predict the favourable influence of an H3O+ ion on the distribution ratio between a meridional and a thermodynamically unstable facial isomer.


2020 ◽  
Vol 12 (1) ◽  
pp. 56-64
Author(s):  
Rajkumar Yadav ◽  
Gangeshwar Singh ◽  
Ankit Mishra ◽  
Vikas Verma ◽  
Azeem Khan ◽  
...  

2012 ◽  
Vol 116 (37) ◽  
pp. 19755-19764 ◽  
Author(s):  
Monique M. Rodriguez ◽  
Xihong Peng ◽  
Lianjun Liu ◽  
Ying Li ◽  
Jean M. Andino

2012 ◽  
Vol 11 (01) ◽  
pp. 99-109 ◽  
Author(s):  
F. MOEINPOUR ◽  
M. BAKAVOLI ◽  
A. DAVOODNIA ◽  
A. MORSALI

1,3-dipolar cycloaddition between acrylonitrile and methylmethacrylate with two N-(4-bromophenyl)-C-(4-substituted) nitrilimines which were generated in situ afforded the new pyrazoles. The regioselectivity and reactivity of these reactions has been investigated on the basis of density functional theory (DFT)-based reactivity indexes and activation energy calculations. The theoretical 13C NMR chemical shifts of the cycloadducts which were obtained by GIAO method were comparable with the observed values.


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